SIMUROSERTIB

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Synonyms	Simurosertib TAK-931 TAK931F Tak 931 Tak-931
Status
Molecule Category	UNKNOWN
UNII	LST350G3XU


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	XGVXKJKTISMIOW-ZDUSSCGKSA-N
Smiles	Cc1n[nH]cc1-c1cc2nc([C@@H]3CC4CCN3CC4)[nH]c(=O)c2s1
InChI	InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H19N5OS
Molecular Weight	341.44
AlogP	2.84
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	77.67
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	24.0

Bioactivity

Mechanism of Action	Action	Reference
Cell division cycle 7-related protein kinase inhibitor	INHIBITOR	PubMed


Protein: Cell division cycle 7-related protein kinase Description: Cell division cycle 7-related protein kinase Organism : Homo sapiens O00311 ENSG00000097046

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase ROCK subfamily	-	430	-	-	-
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily	-	6300	-	-	-
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CDC7 family	-	0-43	0	-	-
Enzyme Kinase Protein kinase regulatory subunit	-	0-43	-	-	-
Other cytosolic protein	-	6300	-	-	-

Assay Description	Organism	Bioactivity	Reference
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate preincubated with enzyme for 10 mins prior to 1 uM ATP addition by HTRF transcreener ADP assay	Homo sapiens	0.26 nM
Inhibition of N-terminal GST-tagged human ROCK1 catalytic domain (1 to 477 residues) expressed in baculovirus expression system using biotin-STK-substrate 2 as substrate preincubated with enzyme for 5 mins followed by ATP addition and measured after 2 hrs by TR-FRET assay	Homo sapiens	430.0 nM
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate in presence of 50 uM ATP by HTRF transcreener ADP assay	Homo sapiens	43.0 nM
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system using MCM2 as substrate preincubated with enzyme for 60 mins prior to 50 uM ATP addition by HTRF transcreener ADP assay	Homo sapiens	0.54 nM
Inhibition of CDC7 in human HeLa cells assessed as inhibition of MCM2 phosphorylation at Ser40 residue in human HeLa cells after 7 hrs by Western blot analysis	Homo sapiens	17.0 nM
Antiproliferative activity against human COLO205 cells assessed as reduction in cell growth after 3 days by CellTiter-Glo luminescence assay	Homo sapiens	81.0 nM
Binding affinity to CDC7 (unknown origin) assessed as equilibrium dissociation constant	Homo sapiens	0.424 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL4297644
DrugBank	DB16330
FDA SRS	LST350G3XU
Guide to Pharmacology	10317
PDB	O1V
PubChem	135564531
SureChEMBL	SCHEMBL12459022

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).